compound 11dd [PMID: 1656041]   Click here for help

GtoPdb Ligand ID: 3017

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 89.82
Molecular weight 533.21
XLogP 6.21
No. Lipinski's rules broken 2
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Canonical SMILES OC(CC(CC(=O)[O-])O)COc1c(cc2c(c1C(C)C)cccc2)C(c1ccc(cc1)F)c1ccc(cc1)F
Isomeric SMILES OC(C[C@H](CC(=O)[O-])O)COc1c(cc2c(c1C(C)C)cccc2)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI InChI=1S/C32H32F2O5/c1-19(2)30-27-6-4-3-5-22(27)15-28(32(30)39-18-26(36)16-25(35)17-29(37)38)31(20-7-11-23(33)12-8-20)21-9-13-24(34)14-10-21/h3-15,19,25-26,31,35-36H,16-18H2,1-2H3,(H,37,38)/p-1/t25-,26?/m1/s1
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
hydroxymethylglutaryl-CoA reductase Rn Inhibitor Inhibition 6.4 pIC50 - 1
pIC50 6.4 (IC50 3.8x10-7 M) [1]
Description: In vitro inhibition of HMG-CoA reductase
Conditions: Substrate concentrations: 0.91mM HMG-CoA, 50mM NADP. Solubilized rat liver